2-but-3-enyl-3,4,4,6-tetramethyl-5,6-dihydro-1,3-oxazin-3-ium iodide

C12H22INO — CID 134893700

IUPAC2-but-3-enyl-3,4,4,6-tetramethyl-5,6-dihydro-1,3-oxazin-3-ium iodide
SMILESC=CCCC1=[N+](C)C(C)(C)CC(C)O1.[I-]
InChIInChI=1S/C12H22NO.HI/c1-6-7-8-11-13(5)12(3,4)9-10(2)14-11;/h6,10H,1,7-9H2,2-5H3;1H/q+1;/p-1
InChIKeyJAGJSBQNBZOTAZ-UHFFFAOYSA-M
MW323.22 g/mol
LogP-0.42
Rot. Bonds3

About 2-but-3-enyl-3,4,4,6-tetramethyl-5,6-dihydro-1,3-oxazin-3-ium iodide

2-but-3-enyl-3,4,4,6-tetramethyl-5,6-dihydro-1,3-oxazin-3-ium iodide (PubChem CID 134893700) has the molecular formula C12H22INO and a molecular weight of 323.22 g/mol. Its IUPAC name is 2-but-3-enyl-3,4,4,6-tetramethyl-5,6-dihydro-1,3-oxazin-3-ium iodide.

Molecular Properties

Compound Name2-but-3-enyl-3,4,4,6-tetramethyl-5,6-dihydro-1,3-oxazin-3-ium iodide
PubChem CID134893700
Molecular FormulaC12H22INO
Molecular Weight323.22 g/mol
Exact Mass323.07
IUPAC Name2-but-3-enyl-3,4,4,6-tetramethyl-5,6-dihydro-1,3-oxazin-3-ium iodide
SMILESC=CCCC1=[N+](C)C(C)(C)CC(C)O1.[I-]
InChIInChI=1S/C12H22NO.HI/c1-6-7-8-11-13(5)12(3,4)9-10(2)14-11;/h6,10H,1,7-9H2,2-5H3;1H/q+1;/p-1
InChIKeyJAGJSBQNBZOTAZ-UHFFFAOYSA-M
XLogP-0.42
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-But-3-enyl-4,4,6-trimethyl-5,6-dihydro-1,3-oxazine
CID 85810843
2-[(Z)-hept-3-enyl]-4,4,6-trimethyl-5,6-dihydro-1,3-oxazine
CID 134864013
2-But-3-enyl-3,4,4,6-tetramethyl-5,6-dihydro-1,3-oxazin-3-ium
CID 134893701

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-3,4,4,6-tetramethyl-5,6-dihydro-1,3-oxazin-3-ium iodide?
The IUPAC name of 2-but-3-enyl-3,4,4,6-tetramethyl-5,6-dihydro-1,3-oxazin-3-ium iodide (CID 134893700) is 2-but-3-enyl-3,4,4,6-tetramethyl-5,6-dihydro-1,3-oxazin-3-ium iodide.
What is the SMILES notation for 2-but-3-enyl-3,4,4,6-tetramethyl-5,6-dihydro-1,3-oxazin-3-ium iodide?
The canonical SMILES for 2-but-3-enyl-3,4,4,6-tetramethyl-5,6-dihydro-1,3-oxazin-3-ium iodide is C=CCCC1=[N+](C)C(C)(C)CC(C)O1.[I-].
What is the InChIKey of 2-but-3-enyl-3,4,4,6-tetramethyl-5,6-dihydro-1,3-oxazin-3-ium iodide?
The InChIKey is JAGJSBQNBZOTAZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H22NO.HI/c1-6-7-8-11-13(5)12(3,4)9-10(2)14-11;/h6,10H,1,7-9H2,2-5H3;1H/q+1;/p-1.
What are the key properties of 2-but-3-enyl-3,4,4,6-tetramethyl-5,6-dihydro-1,3-oxazin-3-ium iodide?
2-but-3-enyl-3,4,4,6-tetramethyl-5,6-dihydro-1,3-oxazin-3-ium iodide has a molecular weight of 323.22 g/mol, XLogP of -0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-3,4,4,6-tetramethyl-5,6-dihydro-1,3-oxazin-3-ium iodide is sourced from PubChem (CID 134893700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).